(1R,9R)-11-[2-hydroxy-3-(prop-2-en-1-yloxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 187529
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)COCC=C)cccc1=O
• Canonical SMILES: C=CCOCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C17H24N2O3/c1-2-6-22-12-15(20)11-18-8-13-7-14(10-18)16-4-3-5-17(21)19(16)9-13/h2-5,13-15,20H,1,6-12H2
• InChIKey: HETZRKDPACLXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-[2-hydroxy-3-(prop-2-en-1-yloxy)propyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9R)-11-[2-hydroxy-3-(prop-2-en-1-yloxy)propyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164243439
• PubChem CID: 16396842

理论计算性质

• Acid pKa: 14.097388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8752735
• LogD (pH = 7.4): -1.1729513
• Log P: 0.1571337
• 摩尔折射率: 88.3917 cm^3
• 极化性: 33.179405 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds